Synthesis, structural investigations and pharmacological properties of a new zinc complex with a N4-donor Schiff base incorporating 2-pyridyl ring

Abstract A tetradentate Schiff base ligand, L (L =  N , N ′-bis(1-(2-pyridyl)ethylidene)-2,2-dimethylpropane-1,3-diamine) was used in the preparation of a new mononuclear Zn(II) complex, [Zn(L)Cl]. The complex was structurally investigated by elemental analyses, spectroscopic studies and single crystal X-ray crystallography. Furthermore, to obtain insights into the structure, the ground state geometry of zinc complex cation was examined by dispersion corrected DFT method i.e. B3LYP-D3 within unrestricted scheme. Intermolecular contacts in the crystal structure were calculated and quantified by examination of Hirshfeld surface and fingerprint plots. In addition, the pharmacological properties of the newly synthesized complex were examined to explore the in vitro antibiofilm activity against P. aeruginosa , and anticancer activity against Human breast adenocarcinoma (MCF-7) cell line. Furthermore, molecular docking study was also recorded to find out various modes of virtual interactions between the zinc complex cation and the active site of receptor (PDB: 1gzt ).